diff --git a/src/tce/tce_init.F b/src/tce/tce_init.F index 64d9533143..96d6f9ce4b 100644 --- a/src/tce/tce_init.F +++ b/src/tce/tce_init.F @@ -768,11 +768,13 @@ c endif !QuantumComputing res_log=.false. - if (.not.rtdb_get(rtdb,'tce:quantum',mt_log,1,res_log)) then + if (.not.rtdb_get(rtdb,'tce:print_integrals',mt_log,1,res_log)) + 1 then quantumc=.false. else quantumc=res_log end if +c if(quantumc) then cQSCFmodel if (hftype.eq.'UHF') then @@ -806,11 +808,11 @@ c yaml n_electrons = q_ele_a + q_ele_b c yaml n_orbitals = q_orb c printing infromation about quantum system if(nodezero) then - write(6,*)'------------------------------------' - write(6,2010) q_orb - write(6,2011) q_ele_a - write(6,2012) q_ele_b - write(6,*)'------------------------------------' + write(LuOut,*)'------------------------------------' + write(LuOut,2010) q_orb + write(LuOut,2011) q_ele_a + write(LuOut,2012) q_ele_b + write(LuOut,*)'------------------------------------' call util_flush(6) endif c